3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine

C24H20N6O2S — CID 134456946

IUPAC3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1
InChIInChI=1S/C24H20N6O2S/c25-19-5-4-6-20(12-19)26-15-21-13-23(29-16-28-21)18-11-17-9-10-30(24(17)27-14-18)33(31,32)22-7-2-1-3-8-22/h1-14,16,26H,15,25H2
InChIKeyUOCIYPRQGLJKCV-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.92
Rot. Bonds6

About 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine

3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine (PubChem CID 134456946) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine
PubChem CID134456946
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1
InChIInChI=1S/C24H20N6O2S/c25-19-5-4-6-20(12-19)26-15-21-13-23(29-16-28-21)18-11-17-9-10-30(24(17)27-14-18)33(31,32)22-7-2-1-3-8-22/h1-14,16,26H,15,25H2
InChIKeyUOCIYPRQGLJKCV-UHFFFAOYSA-N
XLogP3.92
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine (CID 134456946) is 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine is Nc1cccc(NCc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.
What is the InChIKey of 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine?
The InChIKey is UOCIYPRQGLJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c25-19-5-4-6-20(12-19)26-15-21-13-23(29-16-28-21)18-11-17-9-10-30(24(17)27-14-18)33(31,32)22-7-2-1-3-8-22/h1-14,16,26H,15,25H2.
What are the key properties of 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine?
3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine has a molecular weight of 456.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]benzene-1,3-diamine is sourced from PubChem (CID 134456946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).